import Levenshtein
import matplotlib.pyplot as plt
import networkx as nx
import numpy as np
import pandas as pd
import shap
import warnings
import xgboost
from pandarallel import pandarallel
from scipy.stats import spearmanr
# Configuration
pandarallel.initialize(use_memory_fs=False)
warnings.filterwarnings('ignore')
INFO: Pandarallel will run on 6 workers. INFO: Pandarallel will use standard multiprocessing data transfer (pipe) to transfer data between the main process and workers.
raw_data_path = '../data/raw/'
# You can get this data from:
#https://www.kaggle.com/datasets/alejopaullier/aminoacids-physical-and-chemical-properties
aminoacids = pd.read_csv(f'{raw_data_path}aminoacids.csv')
aminoacids.rename(
columns={
col: col.lower().strip().replace(' ', '_')
for col in aminoacids.columns
}, inplace=True
)
protein_lists_pbd = pd.read_csv(
f'{raw_data_path}similar_protein_sequences.csv',
index_col="seq_id"
)
df_train_updates = pd.read_csv(f"{raw_data_path}train_updates_20220929.csv", index_col="seq_id")
df_train = pd.read_csv(f"{raw_data_path}train.csv", index_col="seq_id")
all_features_nan = df_train_updates.isnull().all("columns")
drop_indices = df_train_updates[all_features_nan].index
df_train = df_train.drop(index=drop_indices)
swap_ph_tm_indices = df_train_updates[~all_features_nan].index
df_train.loc[swap_ph_tm_indices, ["pH", "tm"]] = df_train_updates.loc[swap_ph_tm_indices, ["pH", "tm"]]
df_train = df_train[df_train.protein_sequence.notna()]
df_train = df_train[df_train.pH.notna()]
df_train.head()
| protein_sequence | pH | data_source | tm | |
|---|---|---|---|---|
| seq_id | ||||
| 0 | AAAAKAAALALLGEAPEVVDIWLPAGWRQPFRVFRLERKGDGVLVG... | 7.0 | doi.org/10.1038/s41592-020-0801-4 | 75.7 |
| 1 | AAADGEPLHNEEERAGAGQVGRSLPQESEEQRTGSRPRRRRDLGSR... | 7.0 | doi.org/10.1038/s41592-020-0801-4 | 50.5 |
| 2 | AAAFSTPRATSYRILSSAGSGSTRADAPQVRRLHTTRDLLAKDYYA... | 7.0 | doi.org/10.1038/s41592-020-0801-4 | 40.5 |
| 3 | AAASGLRTAIPAQPLRHLLQPAPRPCLRPFGLLSVRAGSARRSGLL... | 7.0 | doi.org/10.1038/s41592-020-0801-4 | 47.2 |
| 4 | AAATKSGPRRQSQGASVRTFTPFYFLVEPVDTLSVRGSSVILNCSA... | 7.0 | doi.org/10.1038/s41592-020-0801-4 | 49.5 |
def similarity_levenshtein(protein1, protein2):
distance = Levenshtein.distance(protein1, protein2)
return distance
def change_positions(protein1, protein2):
edit_operations = Levenshtein.editops(protein1, protein2)
result_positions = [element[1] for element in edit_operations]
return result_positions
def get_protein_similarity_groups(protein_sequence):
lenght_protein = len(protein_sequence)
upper_val = lenght_protein + 50
lower_val = lenght_protein - 50
filtered_df_train = df_train[
df_train.protein_len.between(
lower_val, upper_val
)
]
protein_seq_similarity_levenshtein = filtered_df_train.protein_sequence.apply(
lambda protein_sequence2: similarity_levenshtein(
protein_sequence, protein_sequence2
)
)
levenshtein_list = protein_seq_similarity_levenshtein[
protein_seq_similarity_levenshtein < 10 # Why 10?
].index.to_list()
return levenshtein_list
df_train['protein_len'] = df_train.protein_sequence.str.len()
group_lists = df_train.protein_sequence.parallel_apply(
get_protein_similarity_groups
)
group_lists_df = pd.DataFrame(group_lists).rename(columns={'protein_sequence': 'group_list'})
group_lists_df['group_list_len'] = group_lists_df.group_list.apply(len)
group_lists_df['group_list_str'] = group_lists_df.group_list.apply(str)
group_lists_df = group_lists_df[group_lists_df.group_list_len > 4]
relevant_groups = {
gr:f'{i}_group'
for i, gr in
enumerate(
group_lists_df.group_list_str.unique()
)
}
group_lists_df['group_str'] = group_lists_df.group_list_str.map(relevant_groups)
df_train.loc[group_lists_df.index, 'group'] = group_lists_df.group_str
reduced_df_train = df_train[df_train.group.notna()]
reduced_df_train['pdb_list'] = protein_lists_pbd.loc[reduced_df_train.index].protein_sequence
def get_paired_mutations(tmp):
x2 = tmp.protein_sequence.to_list()
zero_matrix = np.zeros((len(tmp), len(tmp)))
single_distances_pairs = []
new_rows = []
for i, word in enumerate(x2):
for j, word2 in enumerate(x2):
distance = similarity_levenshtein(word, word2)
zero_matrix[i,j] = distance
if 0 < distance <= 1:
if i<j:
continue
else:
single_distances_pairs.append((i,j))
row1 = tmp.iloc[i]
row2 = tmp.iloc[j]
dd = {}
indexes_of_change = change_positions(word, word2)
wildtype = word[indexes_of_change[0]]
mutation = word2[indexes_of_change[0]]
dd['seq1'] = row1.protein_sequence
dd['tm1'] = row1.tm
dd['ds1'] = row1.data_source
dd['pH1'] = row1.pH
dd['len1'] = row1.protein_len
dd['list1'] = row1.pdb_list
dd['seq2'] = row2.protein_sequence
dd['tm2'] = row2.tm
dd['ds2'] = row2.data_source
dd['pH2'] = row2.pH
dd['len2'] = row2.protein_len
dd['list2'] = row2.pdb_list
dd['mutation_type'] = distance
dd['mutation'] = mutation
dd['wildtype'] = wildtype
dd['edit_operations'] = indexes_of_change
new_rows.append(dd)
new_df = pd.DataFrame(new_rows)
return new_df
paired_df = reduced_df_train.groupby('group').apply(
get_paired_mutations)
temporal_data = paired_df.copy().reset_index()
temporal_data = temporal_data.drop(
['level_1','ds1', 'ds2', 'len2'],
axis=1
)
temporal_data['mutation_position'] = temporal_data['edit_operations'].apply(lambda x: x[0])
temporal_data['relative_mutation_position'] = temporal_data['mutation_position']/temporal_data['len1']
temporal_data['d_pH'] = temporal_data['pH2'] - temporal_data['pH1']
temporal_data['d_tm'] = temporal_data['tm2'] - temporal_data['tm1']
def aminoacid_data(row):
letter_wildtype = row.wildtype[0]
letter_mutation = row.mutation[0]
wild_amino = aminoacids[aminoacids.letter == letter_wildtype]
muta_amino = aminoacids[aminoacids.letter == letter_mutation]
cols = [
'molecular_weight',
'residue_weight',
'pka1',
'pkb2',
'pkx3',
'pl4',
'h',
'vsc',
'p1',
'p2',
'sasa',
'ncisc',
'carbon',
'hydrogen',
'nitrogen',
'oxygen',
'sulfur'
]
difference = (
muta_amino[cols].reset_index(drop=True).T -
wild_amino[cols].reset_index(drop=True).T
)
result = dict(difference[0])
result = {f'{key}__difference': result[key] for key in result.keys()}
return result
temporal_data_aminoacid_info = pd.json_normalize(
temporal_data.parallel_apply(
aminoacid_data, axis=1
)
)
temporal_data_aminoacid_info.head()
| molecular_weight__difference | residue_weight__difference | pka1__difference | pkb2__difference | pkx3__difference | pl4__difference | h__difference | vsc__difference | p1__difference | p2__difference | sasa__difference | ncisc__difference | carbon__difference | hydrogen__difference | nitrogen__difference | oxygen__difference | sulfur__difference | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 0 | -42.08 | -42.08 | -0.02 | 0.09 | NaN | 0.02 | -0.44 | -66.0 | 3.2 | -0.140 | -0.750 | -0.044485 | -3.0 | -6.0 | 0.0 | 0.0 | 0.0 |
| 1 | -30.02 | -30.03 | 0.25 | 0.59 | NaN | 0.40 | 0.67 | -23.8 | -0.5 | -0.062 | -0.344 | 0.003835 | -1.0 | -2.0 | 0.0 | -1.0 | 0.0 |
| 2 | -57.05 | -57.05 | 0.17 | 0.56 | NaN | 0.35 | 1.47 | -53.2 | -2.4 | -0.134 | -0.751 | -0.042024 | -2.0 | -3.0 | -1.0 | -1.0 | 0.0 |
| 3 | 14.03 | 14.03 | 0.00 | 0.09 | NaN | 0.03 | 0.14 | 27.5 | -0.9 | 0.046 | 0.300 | -0.171865 | 1.0 | 2.0 | 0.0 | 0.0 | 0.0 |
| 4 | 14.03 | 14.03 | 0.00 | 0.09 | NaN | 0.03 | 0.14 | 27.5 | -0.9 | 0.046 | 0.300 | -0.171865 | 1.0 | 2.0 | 0.0 | 0.0 | 0.0 |
drop_cols = [
'list1',
# 'len1',
'tm2',
'list2',
'mutation',
'wildtype',
'edit_operations',
'mutation_position',
]
final_train_data = pd.concat([
temporal_data.drop(drop_cols, axis=1),
temporal_data_aminoacid_info], axis=1)
final_train_data
| group | seq1 | tm1 | pH1 | len1 | seq2 | pH2 | mutation_type | relative_mutation_position | d_pH | ... | vsc__difference | p1__difference | p2__difference | sasa__difference | ncisc__difference | carbon__difference | hydrogen__difference | nitrogen__difference | oxygen__difference | sulfur__difference | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 0 | 0_group | MKGMSKMLQFNLRWPREVLDLVRKVAEENGRSVNSEIYQRVMESFK... | 67.3 | 7.5 | 53.0 | MKGMSKMAQFNLRWPREVLDLVRKVAEENGRSVNSEIYQRVMESFK... | 7.5 | 1.0 | 0.132075 | 0.0 | ... | -66.0 | 3.2 | -0.140 | -0.750 | -0.044485 | -3.0 | -6.0 | 0.0 | 0.0 | 0.0 |
| 1 | 0_group | MKGMSKMPQFNLRWPREVLDLVRTVAEENGRSVNSEIYQRVMESFK... | 44.0 | 7.5 | 53.0 | MKGMSKMPQFNLRWPREVLDLVRAVAEENGRSVNSEIYQRVMESFK... | 7.5 | 1.0 | 0.433962 | 0.0 | ... | -23.8 | -0.5 | -0.062 | -0.344 | 0.003835 | -1.0 | -2.0 | 0.0 | -1.0 | 0.0 |
| 2 | 0_group | MKGMSKMPQFNLRWPREVQDLVRKVAEENGRSVNSEIYQRVMESFK... | 35.0 | 7.5 | 53.0 | MKGMSKMPQFNLRWPREVADLVRKVAEENGRSVNSEIYQRVMESFK... | 7.5 | 1.0 | 0.339623 | 0.0 | ... | -53.2 | -2.4 | -0.134 | -0.751 | -0.042024 | -2.0 | -3.0 | -1.0 | -1.0 | 0.0 |
| 3 | 10_group | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAA... | 40.0 | 5.0 | 150.0 | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAA... | 5.0 | 1.0 | 0.526667 | 0.0 | ... | 27.5 | -0.9 | 0.046 | 0.300 | -0.171865 | 1.0 | 2.0 | 0.0 | 0.0 | 0.0 |
| 4 | 10_group | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAA... | 40.0 | 5.0 | 150.0 | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAA... | 5.0 | 1.0 | 0.526667 | 0.0 | ... | 27.5 | -0.9 | 0.046 | 0.300 | -0.171865 | 1.0 | 2.0 | 0.0 | 0.0 | 0.0 |
| ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... |
| 11665 | 93_group | MVNLRNAVHSFLVHLIGLLVWQCDISVSPVAAIVTDIFNTSDGGRF... | 52.3 | 7.5 | 458.0 | MVNLRNAVHSFLVHLIGLLVWQCDISVSPVAAIVTDIFNTSDGGRF... | 7.5 | 1.0 | 0.788210 | 0.0 | ... | -66.0 | 3.2 | -0.140 | -0.750 | -0.044485 | -3.0 | -6.0 | 0.0 | 0.0 | 0.0 |
| 11666 | 93_group | MVNLRNAVHSFLVHLIGLLVWQCDISVSPVAAIVTDIFNTSDGGRF... | 48.6 | 7.5 | 458.0 | MVNLRNAVHSFLVHLIGLLVWQCDISVSPVAAIVTDIFNTSDGGRF... | 7.5 | 1.0 | 0.340611 | 0.0 | ... | 29.4 | 1.9 | 0.072 | 0.407 | 0.045859 | 1.0 | 1.0 | 1.0 | 0.0 | 0.0 |
| 11667 | 94_group | QDWLTFQKKHITNTRDVDCDNIMSTNLTHCKDKNTFIYSRPEPVKA... | 77.4 | 5.5 | 104.0 | QDWLTFQKKHITNTRDVDCDNIMSTNLAHCKDKNTFIYSRPEPVKA... | 5.5 | 1.0 | 0.259615 | 0.0 | ... | -23.8 | -0.5 | -0.062 | -0.344 | 0.003835 | -1.0 | -2.0 | 0.0 | -1.0 | 0.0 |
| 11668 | 95_group | SSCPGKSSWPHLVGVGGSVAKAIIERQNPNVKAVILEEGTPVTKDF... | 59.2 | 2.5 | 68.0 | SSCPGKSSWPHLVGVGGSVAKAIIERQNPNVKAVILEEGTPVTKDF... | 2.5 | 1.0 | 0.720588 | 0.0 | ... | -72.5 | -3.2 | -0.173 | -1.077 | -0.010521 | -3.0 | -7.0 | -1.0 | 0.0 | 0.0 |
| 11669 | 95_group | SSCPGKSSWPHLVGVGGSVAKAIIERQNPNVKAVILEEGTPVTKDF... | 67.5 | 2.5 | 68.0 | SSCPGKSSWPHLVGVGGSVAKAIIERQNPNVKAVILEEGTPVTKDF... | 2.5 | 1.0 | 0.750000 | 0.0 | ... | -53.2 | -2.4 | -0.134 | -0.751 | -0.042024 | -2.0 | -3.0 | -1.0 | -1.0 | 0.0 |
11670 rows × 28 columns
def generate_graph(protein_sequence):
from_to_dict = {
'from':list(protein_sequence[:-1]),
'to':list(protein_sequence[1:])
}
protein_sequence_directions = pd.DataFrame(from_to_dict)
list_of_paths = protein_sequence_directions.groupby('from').to.agg(list).values.tolist()
G=nx.Graph()
for path in list_of_paths:
nx.add_path(G, path)
return G
def flatten_result_dict(result_dictionary):
index = []
values = []
for key in result_dictionary.keys():
for letter in result_dictionary[key].keys():
index.append(f'{key}_{letter}')
values.append(result_dictionary[key][letter])
result = pd.Series(values, index=index)
return result
def get_graph_results(graph):
result_dictionary = {
'degree_dict':dict(graph.degree()),
'pagerank_dict': nx.pagerank(graph),
#'centrality_eigenvector': nx.eigenvector_centrality(graph),
'centrality_degree': nx.degree_centrality(graph),
'centrality_closeness': nx.closeness_centrality(graph),
}
result_dictionary_df = flatten_result_dict(result_dictionary=result_dictionary)
return result_dictionary_df
graph_seq1 = final_train_data['seq1'].apply(generate_graph).apply(get_graph_results)
graph_seq2 = final_train_data['seq2'].apply(generate_graph).apply(get_graph_results)
for col in graph_seq1.columns:
final_train_data[f'{col}_graph_diff'] = (
graph_seq2[col]-graph_seq1[col]
)
final_train_data.head()
| group | seq1 | tm1 | pH1 | len1 | seq2 | pH2 | mutation_type | relative_mutation_position | d_pH | ... | centrality_degree_T_graph_diff | centrality_closeness_T_graph_diff | degree_dict_C_graph_diff | degree_dict_H_graph_diff | pagerank_dict_C_graph_diff | pagerank_dict_H_graph_diff | centrality_degree_C_graph_diff | centrality_degree_H_graph_diff | centrality_closeness_C_graph_diff | centrality_closeness_H_graph_diff | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 0 | 0_group | MKGMSKMLQFNLRWPREVLDLVRKVAEENGRSVNSEIYQRVMESFK... | 67.3 | 7.5 | 53.0 | MKGMSKMAQFNLRWPREVLDLVRKVAEENGRSVNSEIYQRVMESFK... | 7.5 | 1.0 | 0.132075 | 0.0 | ... | NaN | NaN | NaN | NaN | NaN | NaN | NaN | NaN | NaN | NaN |
| 1 | 0_group | MKGMSKMPQFNLRWPREVLDLVRTVAEENGRSVNSEIYQRVMESFK... | 44.0 | 7.5 | 53.0 | MKGMSKMPQFNLRWPREVLDLVRAVAEENGRSVNSEIYQRVMESFK... | 7.5 | 1.0 | 0.433962 | 0.0 | ... | NaN | NaN | NaN | NaN | NaN | NaN | NaN | NaN | NaN | NaN |
| 2 | 0_group | MKGMSKMPQFNLRWPREVQDLVRKVAEENGRSVNSEIYQRVMESFK... | 35.0 | 7.5 | 53.0 | MKGMSKMPQFNLRWPREVADLVRKVAEENGRSVNSEIYQRVMESFK... | 7.5 | 1.0 | 0.339623 | 0.0 | ... | NaN | NaN | NaN | NaN | NaN | NaN | NaN | NaN | NaN | NaN |
| 3 | 10_group | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAA... | 40.0 | 5.0 | 150.0 | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAA... | 5.0 | 1.0 | 0.526667 | 0.0 | ... | 0.0 | 0.0 | 0.0 | 0.0 | 0.000667 | 0.000124 | 0.0 | 0.0 | 0.0 | 0.0 |
| 4 | 10_group | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAA... | 40.0 | 5.0 | 150.0 | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAA... | 5.0 | 1.0 | 0.526667 | 0.0 | ... | 0.0 | 0.0 | 0.0 | 0.0 | 0.000667 | 0.000124 | 0.0 | 0.0 | 0.0 | 0.0 |
5 rows × 108 columns
def aminoacid_window_letter_sum_func(df):
position = df.relative_mutation_position * len(df.seq1)
left_position = position - 2
right_position = position + 2
aminoacid_window = df.seq1[int(left_position):int(right_position + 1)]
list_test = []
for i, letter in enumerate(aminoacid_window):
if i==2:
continue
list_test.append(aminoacids[aminoacids.letter==letter])
if not list_test:
return None
concatenated_letters = pd.concat(list_test)
total_vecinity = concatenated_letters.select_dtypes('number').sum()
rival_vecinity = concatenated_letters.select_dtypes('number').head(2).sum()-concatenated_letters.select_dtypes('number').tail(2).sum()
total_vecinity.rename(index={ix:f'total_sum_neighbour_{ix}' for ix in total_vecinity.index}, inplace=True)
rival_vecinity.rename(index={ix:f'rival_dif_neighbour_{ix}' for ix in rival_vecinity.index}, inplace=True)
vecinity_results = total_vecinity.append(rival_vecinity)
return vecinity_results
vecinity_results = final_train_data.apply(
aminoacid_window_letter_sum_func, axis=1
)
vecinity_results
| total_sum_neighbour_molecular_weight | total_sum_neighbour_residue_weight | total_sum_neighbour_pka1 | total_sum_neighbour_pkb2 | total_sum_neighbour_pkx3 | total_sum_neighbour_pl4 | total_sum_neighbour_h | total_sum_neighbour_vsc | total_sum_neighbour_p1 | total_sum_neighbour_p2 | ... | rival_dif_neighbour_vsc | rival_dif_neighbour_p1 | rival_dif_neighbour_p2 | rival_dif_neighbour_sasa | rival_dif_neighbour_ncisc | rival_dif_neighbour_carbon | rival_dif_neighbour_hydrogen | rival_dif_neighbour_nitrogen | rival_dif_neighbour_oxygen | rival_dif_neighbour_sulfur | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 0 | 606.74 | 534.69 | 8.46 | 36.42 | 10.53 | 26.61 | -0.52 | 390.3 | 32.7 | 0.910 | ... | -2.1 | 1.3 | -3.000000e-02 | 0.132 | -0.066372 | -3.0 | 4.0 | 0.0 | -1.0 | 1.0 |
| 1 | 497.60 | 425.53 | 9.15 | 37.97 | 12.48 | 28.68 | 0.25 | 275.5 | 30.4 | 0.617 | ... | 77.5 | 2.4 | 2.450000e-01 | 1.379 | 0.036400 | 3.0 | 7.0 | 3.0 | 0.0 | 0.0 |
| 2 | 528.57 | 456.50 | 8.75 | 38.49 | 7.90 | 17.93 | 0.50 | 267.0 | 36.1 | 0.582 | ... | 0.0 | 0.3 | 5.551115e-17 | -0.011 | 0.035954 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 |
| 3 | 441.50 | 369.42 | 9.21 | 38.02 | 0.00 | 23.60 | 1.31 | 201.7 | 32.5 | 0.412 | ... | 40.3 | -6.5 | 5.200000e-02 | 0.299 | -0.169404 | 2.0 | 5.0 | -1.0 | -1.0 | 0.0 |
| 4 | 441.50 | 369.42 | 9.21 | 38.02 | 0.00 | 23.60 | 1.31 | 201.7 | 32.5 | 0.412 | ... | 40.3 | -6.5 | 5.200000e-02 | 0.299 | -0.169404 | 2.0 | 5.0 | -1.0 | -1.0 | 0.0 |
| ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... |
| 11665 | 489.55 | 417.50 | 8.55 | 37.83 | 8.18 | 22.18 | 0.71 | 226.1 | 31.5 | 0.510 | ... | -78.3 | -2.1 | -1.300000e-01 | -0.706 | -0.059006 | -4.0 | -7.0 | -1.0 | 0.0 | 1.0 |
| 11666 | 467.53 | 395.47 | 8.71 | 38.69 | 0.00 | 23.73 | 1.34 | 221.6 | 32.9 | 0.497 | ... | 20.4 | -6.3 | -3.300000e-02 | -0.132 | -0.216105 | 0.0 | 3.0 | -1.0 | -1.0 | 0.0 |
| 11667 | 539.62 | 467.56 | 8.16 | 37.85 | 14.18 | 24.05 | 0.17 | 275.8 | 32.4 | 0.678 | ... | 28.6 | 0.6 | -3.800000e-02 | 0.100 | 0.104364 | 1.0 | 5.0 | -1.0 | 1.0 | -1.0 |
| 11668 | 544.63 | 472.58 | 8.47 | 37.74 | 20.66 | 27.20 | -1.94 | 279.8 | 33.5 | 0.693 | ... | -73.2 | 0.7 | -1.690000e-01 | -1.089 | -0.131809 | -4.0 | -10.0 | -2.0 | 1.0 | 1.0 |
| 11669 | 626.76 | 554.70 | 9.68 | 37.65 | 12.48 | 28.63 | 0.74 | 415.5 | 27.0 | 1.026 | ... | -62.5 | 5.8 | -1.640000e-01 | -0.268 | 0.040983 | -6.0 | 0.0 | 2.0 | 0.0 | 0.0 |
11670 rows × 34 columns
final_train_data = pd.concat([final_train_data, vecinity_results], axis=1)
for i in range(3):
final_train_data[f'random_{i}'] = np.random.randint(0, 1000, len(final_train_data))
unique_groups = final_train_data.group.unique()
test_groups = np.random.choice(
unique_groups, int(len(unique_groups)*0.3)
)
remaining_groups = list(set(unique_groups) - set(test_groups))
dev_groups = np.random.choice(
remaining_groups, int(len(unique_groups)*0.2)
)
train_groups = list(set(remaining_groups) - set(dev_groups))
test_data = final_train_data[final_train_data.group.isin(test_groups)]
dev_data = final_train_data[final_train_data.group.isin(dev_groups)]
train_data = final_train_data[final_train_data.group.isin(train_groups)]
non_train_data = ['group', 'd_tm', 'seq1', 'seq2', 'tm1']
X_train, y_train = train_data.drop(non_train_data, axis=1), train_data.d_tm
X_test, y_test = test_data.drop(non_train_data, axis=1), test_data.d_tm
X_dev, y_dev = test_data.drop(non_train_data, axis=1), test_data.d_tm
model = xgboost.XGBRegressor(
n_estimators=100000,
max_depth=6,
learning_rate=0.005,
subsample=0.8,
colsample_bytree=0.8,
)
model.fit(
X_train,
abs(y_train),
eval_set=[(X_train, abs(y_train)), (X_dev, abs(y_dev))],
early_stopping_rounds=1000,
verbose=100
)
[0] validation_0-rmse:10.22332 validation_1-rmse:11.76717 [100] validation_0-rmse:7.95783 validation_1-rmse:9.53872 [200] validation_0-rmse:6.72529 validation_1-rmse:8.31012 [300] validation_0-rmse:6.04753 validation_1-rmse:7.81668 [400] validation_0-rmse:5.64977 validation_1-rmse:7.63963 [500] validation_0-rmse:5.39444 validation_1-rmse:7.57997 [600] validation_0-rmse:5.20831 validation_1-rmse:7.56677 [700] validation_0-rmse:5.06867 validation_1-rmse:7.56918 [800] validation_0-rmse:4.94695 validation_1-rmse:7.57112 [900] validation_0-rmse:4.84597 validation_1-rmse:7.57166 [1000] validation_0-rmse:4.74744 validation_1-rmse:7.57240 [1100] validation_0-rmse:4.65609 validation_1-rmse:7.57299 [1200] validation_0-rmse:4.56744 validation_1-rmse:7.58014 [1300] validation_0-rmse:4.48359 validation_1-rmse:7.58500 [1400] validation_0-rmse:4.40113 validation_1-rmse:7.59118 [1500] validation_0-rmse:4.32576 validation_1-rmse:7.59690 [1563] validation_0-rmse:4.27873 validation_1-rmse:7.59800
XGBRegressor(base_score=0.5, booster='gbtree', callbacks=None,
colsample_bylevel=1, colsample_bynode=1, colsample_bytree=0.8,
early_stopping_rounds=None, enable_categorical=False,
eval_metric=None, feature_types=None, gamma=0, gpu_id=-1,
grow_policy='depthwise', importance_type=None,
interaction_constraints='', learning_rate=0.005, max_bin=256,
max_cat_threshold=64, max_cat_to_onehot=4, max_delta_step=0,
max_depth=6, max_leaves=0, min_child_weight=1, missing=nan,
monotone_constraints='()', n_estimators=100000, n_jobs=0,
num_parallel_tree=1, predictor='auto', random_state=0, ...)In a Jupyter environment, please rerun this cell to show the HTML representation or trust the notebook. XGBRegressor(base_score=0.5, booster='gbtree', callbacks=None,
colsample_bylevel=1, colsample_bynode=1, colsample_bytree=0.8,
early_stopping_rounds=None, enable_categorical=False,
eval_metric=None, feature_types=None, gamma=0, gpu_id=-1,
grow_policy='depthwise', importance_type=None,
interaction_constraints='', learning_rate=0.005, max_bin=256,
max_cat_threshold=64, max_cat_to_onehot=4, max_delta_step=0,
max_depth=6, max_leaves=0, min_child_weight=1, missing=nan,
monotone_constraints='()', n_estimators=100000, n_jobs=0,
num_parallel_tree=1, predictor='auto', random_state=0, ...)plt.scatter(
y_test,
model.predict(X_test),
s=0.1
)
plt.plot([-40,40], [-40,40])
[<matplotlib.lines.Line2D at 0x7ffaea23a460>]
spearmanr(
y_test,
model.predict(X_test)
)
SpearmanrResult(correlation=-0.10056908019545979, pvalue=3.568838627307488e-17)
feature_importances_df = pd.Series(
model.feature_importances_, index=X_test.columns
).sort_values()
plt.figure(figsize=(10,30))
plt.barh(feature_importances_df.index,feature_importances_df)
<BarContainer object of 140 artists>
explainer = shap.TreeExplainer(model)
shap_values = explainer.shap_values(X_test)
shap.summary_plot(shap_values, X_test)
top_inds = np.argsort(-np.sum(np.abs(shap_values), 0))
for i in range(20):
shap.dependence_plot(top_inds[i], shap_values, X_test)
model = xgboost.XGBClassifier(
n_estimators=100000,
max_depth=4,
learning_rate=0.001,
subsample=0.6,
colsample_bytree=0.2,
)
model.fit(
X_train,
y_train > 0,
eval_set=[(X_train, y_train > 0), (X_dev, y_dev > 0)],
eval_metric=['auc', 'logloss'],
early_stopping_rounds=1000,
)
[0] validation_0-auc:0.66316 validation_0-logloss:0.69303 validation_1-auc:0.50717 validation_1-logloss:0.69312 [1] validation_0-auc:0.71048 validation_0-logloss:0.69291 validation_1-auc:0.58082 validation_1-logloss:0.69304 [2] validation_0-auc:0.72107 validation_0-logloss:0.69278 validation_1-auc:0.57919 validation_1-logloss:0.69298 [3] validation_0-auc:0.72567 validation_0-logloss:0.69269 validation_1-auc:0.57909 validation_1-logloss:0.69297 [4] validation_0-auc:0.73257 validation_0-logloss:0.69258 validation_1-auc:0.61402 validation_1-logloss:0.69289 [5] validation_0-auc:0.73858 validation_0-logloss:0.69247 validation_1-auc:0.61808 validation_1-logloss:0.69283 [6] validation_0-auc:0.74558 validation_0-logloss:0.69235 validation_1-auc:0.62422 validation_1-logloss:0.69278 [7] validation_0-auc:0.75309 validation_0-logloss:0.69222 validation_1-auc:0.62226 validation_1-logloss:0.69273 [8] validation_0-auc:0.75609 validation_0-logloss:0.69208 validation_1-auc:0.61945 validation_1-logloss:0.69269 [9] validation_0-auc:0.75774 validation_0-logloss:0.69197 validation_1-auc:0.62272 validation_1-logloss:0.69262 [10] validation_0-auc:0.75912 validation_0-logloss:0.69184 validation_1-auc:0.61977 validation_1-logloss:0.69257 [11] validation_0-auc:0.75847 validation_0-logloss:0.69173 validation_1-auc:0.61833 validation_1-logloss:0.69252 [12] validation_0-auc:0.75892 validation_0-logloss:0.69162 validation_1-auc:0.61617 validation_1-logloss:0.69248 [13] validation_0-auc:0.75637 validation_0-logloss:0.69154 validation_1-auc:0.61475 validation_1-logloss:0.69244 [14] validation_0-auc:0.75750 validation_0-logloss:0.69142 validation_1-auc:0.61369 validation_1-logloss:0.69243 [15] validation_0-auc:0.75778 validation_0-logloss:0.69128 validation_1-auc:0.61310 validation_1-logloss:0.69238 [16] validation_0-auc:0.75798 validation_0-logloss:0.69115 validation_1-auc:0.61780 validation_1-logloss:0.69233 [17] validation_0-auc:0.75852 validation_0-logloss:0.69103 validation_1-auc:0.61309 validation_1-logloss:0.69230 [18] validation_0-auc:0.75840 validation_0-logloss:0.69093 validation_1-auc:0.60997 validation_1-logloss:0.69228 [19] validation_0-auc:0.75832 validation_0-logloss:0.69081 validation_1-auc:0.60801 validation_1-logloss:0.69224 [20] validation_0-auc:0.75761 validation_0-logloss:0.69068 validation_1-auc:0.60865 validation_1-logloss:0.69218 [21] validation_0-auc:0.75855 validation_0-logloss:0.69060 validation_1-auc:0.60640 validation_1-logloss:0.69216 [22] validation_0-auc:0.75962 validation_0-logloss:0.69049 validation_1-auc:0.60771 validation_1-logloss:0.69215 [23] validation_0-auc:0.75868 validation_0-logloss:0.69040 validation_1-auc:0.60559 validation_1-logloss:0.69211 [24] validation_0-auc:0.75811 validation_0-logloss:0.69029 validation_1-auc:0.60769 validation_1-logloss:0.69206 [25] validation_0-auc:0.75895 validation_0-logloss:0.69020 validation_1-auc:0.60787 validation_1-logloss:0.69203 [26] validation_0-auc:0.76034 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validation_0-auc:0.76249 validation_0-logloss:0.68913 validation_1-auc:0.61265 validation_1-logloss:0.69163 [36] validation_0-auc:0.76289 validation_0-logloss:0.68900 validation_1-auc:0.61120 validation_1-logloss:0.69159 [37] validation_0-auc:0.76244 validation_0-logloss:0.68888 validation_1-auc:0.61097 validation_1-logloss:0.69155 [38] validation_0-auc:0.76239 validation_0-logloss:0.68877 validation_1-auc:0.61159 validation_1-logloss:0.69149 [39] validation_0-auc:0.76250 validation_0-logloss:0.68867 validation_1-auc:0.61100 validation_1-logloss:0.69144 [40] validation_0-auc:0.76281 validation_0-logloss:0.68853 validation_1-auc:0.61122 validation_1-logloss:0.69140 [41] validation_0-auc:0.76217 validation_0-logloss:0.68844 validation_1-auc:0.61153 validation_1-logloss:0.69136 [42] validation_0-auc:0.76137 validation_0-logloss:0.68833 validation_1-auc:0.61092 validation_1-logloss:0.69131 [43] validation_0-auc:0.76112 validation_0-logloss:0.68820 validation_1-auc:0.61164 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validation_0-logloss:0.68621 validation_1-auc:0.61021 validation_1-logloss:0.69054 [62] validation_0-auc:0.76272 validation_0-logloss:0.68608 validation_1-auc:0.61024 validation_1-logloss:0.69050 [63] validation_0-auc:0.76287 validation_0-logloss:0.68596 validation_1-auc:0.61602 validation_1-logloss:0.69038 [64] validation_0-auc:0.76313 validation_0-logloss:0.68584 validation_1-auc:0.61672 validation_1-logloss:0.69031 [65] validation_0-auc:0.76329 validation_0-logloss:0.68575 validation_1-auc:0.61705 validation_1-logloss:0.69028 [66] validation_0-auc:0.76306 validation_0-logloss:0.68563 validation_1-auc:0.61631 validation_1-logloss:0.69024 [67] validation_0-auc:0.76325 validation_0-logloss:0.68550 validation_1-auc:0.61518 validation_1-logloss:0.69021 [68] validation_0-auc:0.76357 validation_0-logloss:0.68541 validation_1-auc:0.61448 validation_1-logloss:0.69020 [69] validation_0-auc:0.76357 validation_0-logloss:0.68530 validation_1-auc:0.61369 validation_1-logloss:0.69017 [70] 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validation_0-logloss:0.44152 validation_1-auc:0.67594 validation_1-logloss:0.63340 [13145] validation_0-auc:0.91015 validation_0-logloss:0.44150 validation_1-auc:0.67598 validation_1-logloss:0.63338 [13146] validation_0-auc:0.91016 validation_0-logloss:0.44150 validation_1-auc:0.67597 validation_1-logloss:0.63339 [13147] validation_0-auc:0.91016 validation_0-logloss:0.44149 validation_1-auc:0.67599 validation_1-logloss:0.63338 [13148] validation_0-auc:0.91016 validation_0-logloss:0.44148 validation_1-auc:0.67600 validation_1-logloss:0.63338 [13149] validation_0-auc:0.91016 validation_0-logloss:0.44148 validation_1-auc:0.67599 validation_1-logloss:0.63338 [13150] validation_0-auc:0.91017 validation_0-logloss:0.44147 validation_1-auc:0.67601 validation_1-logloss:0.63337 [13151] validation_0-auc:0.91018 validation_0-logloss:0.44145 validation_1-auc:0.67589 validation_1-logloss:0.63345 [13152] validation_0-auc:0.91018 validation_0-logloss:0.44145 validation_1-auc:0.67582 validation_1-logloss:0.63349 [13153] validation_0-auc:0.91018 validation_0-logloss:0.44144 validation_1-auc:0.67582 validation_1-logloss:0.63348 [13154] validation_0-auc:0.91018 validation_0-logloss:0.44144 validation_1-auc:0.67583 validation_1-logloss:0.63348 [13155] validation_0-auc:0.91019 validation_0-logloss:0.44143 validation_1-auc:0.67583 validation_1-logloss:0.63348 [13156] validation_0-auc:0.91020 validation_0-logloss:0.44143 validation_1-auc:0.67583 validation_1-logloss:0.63348 [13157] validation_0-auc:0.91020 validation_0-logloss:0.44142 validation_1-auc:0.67583 validation_1-logloss:0.63348 [13158] validation_0-auc:0.91021 validation_0-logloss:0.44141 validation_1-auc:0.67584 validation_1-logloss:0.63347 [13159] validation_0-auc:0.91021 validation_0-logloss:0.44141 validation_1-auc:0.67584 validation_1-logloss:0.63347 [13160] validation_0-auc:0.91022 validation_0-logloss:0.44141 validation_1-auc:0.67584 validation_1-logloss:0.63347 [13161] validation_0-auc:0.91022 validation_0-logloss:0.44140 validation_1-auc:0.67583 validation_1-logloss:0.63347 [13162] validation_0-auc:0.91022 validation_0-logloss:0.44139 validation_1-auc:0.67583 validation_1-logloss:0.63347 [13163] validation_0-auc:0.91023 validation_0-logloss:0.44138 validation_1-auc:0.67585 validation_1-logloss:0.63346
XGBClassifier(base_score=0.5, booster='gbtree', callbacks=None,
colsample_bylevel=1, colsample_bynode=1, colsample_bytree=0.2,
early_stopping_rounds=None, enable_categorical=False,
eval_metric=None, feature_types=None, gamma=0, gpu_id=-1,
grow_policy='depthwise', importance_type=None,
interaction_constraints='', learning_rate=0.001, max_bin=256,
max_cat_threshold=64, max_cat_to_onehot=4, max_delta_step=0,
max_depth=4, max_leaves=0, min_child_weight=1, missing=nan,
monotone_constraints='()', n_estimators=100000, n_jobs=0,
num_parallel_tree=1, predictor='auto', random_state=0, ...)In a Jupyter environment, please rerun this cell to show the HTML representation or trust the notebook. XGBClassifier(base_score=0.5, booster='gbtree', callbacks=None,
colsample_bylevel=1, colsample_bynode=1, colsample_bytree=0.2,
early_stopping_rounds=None, enable_categorical=False,
eval_metric=None, feature_types=None, gamma=0, gpu_id=-1,
grow_policy='depthwise', importance_type=None,
interaction_constraints='', learning_rate=0.001, max_bin=256,
max_cat_threshold=64, max_cat_to_onehot=4, max_delta_step=0,
max_depth=4, max_leaves=0, min_child_weight=1, missing=nan,
monotone_constraints='()', n_estimators=100000, n_jobs=0,
num_parallel_tree=1, predictor='auto', random_state=0, ...)explainer = shap.TreeExplainer(model)
shap_values = explainer.shap_values(X_test)
shap.summary_plot(shap_values, X_test)
top_inds = np.argsort(-np.sum(np.abs(shap_values), 0))
for i in range(20):
shap.dependence_plot(top_inds[i], shap_values, X_test)